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	hartrees
Energy at 0K	-515.410588
Energy at 298.15K	-515.416484
HF Energy	-514.671803
Nuclear repulsion energy	152.755753

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3170	3050	3.21
2	A₁	3043	2929	20.41
3	A₁	1517	1460	0.06
4	A₁	1423	1370	2.93
5	A₁	1323	1273	115.68
6	A₁	1037	998	3.86
7	A₁	714	687	0.43
8	A₁	371	357	0.49
9	A₂	3095	2979	0.00
10	A₂	1493	1437	0.00
11	A₂	940	905	0.00
12	A₂	96	92	0.00
13	B₁	3101	2984	16.73
14	B₁	1515	1458	16.45
15	B₁	1091	1050	0.84
16	B₁	441	424	1.54
17	B₁	167	161	0.25
18	B₂	3168	3048	7.88
19	B₂	3037	2923	2.62
20	B₂	1485	1430	5.75
21	B₂	1415	1362	15.15
22	B₂	1241	1195	4.76
23	B₂	951	915	1.64
24	B₂	384	370	1.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.254
S2	0.000	0.000	1.376
C3	0.000	1.267	-1.065
C4	0.000	-1.267	-1.065
H5	0.000	2.147	-0.428
H6	0.000	-2.147	-0.428
H7	0.878	1.285	-1.716
H8	-0.878	1.285	-1.716
H9	-0.878	-1.285	-1.716
H10	0.878	-1.285	-1.716

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6303	1.5041	1.5041	2.1540	2.1540	2.1359	2.1359	2.1359	2.1359
S2	1.6303		2.7504	2.7504	2.8049	2.8049	3.4623	3.4623	3.4623	3.4623
C3	1.5041	2.7504		2.5333	1.0863	3.4724	1.0937	1.0937	2.7764	2.7764
C4	1.5041	2.7504	2.5333		3.4724	1.0863	2.7764	2.7764	1.0937	1.0937
H5	2.1540	2.8049	1.0863	3.4724		4.2939	1.7810	1.7810	3.7697	3.7697
H6	2.1540	2.8049	3.4724	1.0863	4.2939		3.7697	3.7697	1.7810	1.7810
H7	2.1359	3.4623	1.0937	2.7764	1.7810	3.7697		1.7569	3.1138	2.5708
H8	2.1359	3.4623	1.0937	2.7764	1.7810	3.7697	1.7569		2.5708	3.1138
H9	2.1359	3.4623	2.7764	1.0937	3.7697	1.7810	3.1138	2.5708		1.7569
H10	2.1359	3.4623	2.7764	1.0937	3.7697	1.7810	2.5708	3.1138	1.7569

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.503	C1	C3	H7	109.605
C1	C3	H8	109.605	C1	C4	H6	111.503
C1	C4	H9	109.605	C1	C4	H10	109.605
S2	C1	C3	122.633	S2	C1	C4	122.633
C3	C1	C4	114.734	H5	C3	H7	109.568
H5	C3	H8	109.568	H6	C4	H9	109.568
H6	C4	H10	109.568	H7	C3	H8	106.879
H9	C4	H10	106.879

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: QCISD/aug-cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: QCISD/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)